GENERAL INFO

Title: Cz_radical
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114328
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C44H24ClN5
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -2425.48266168 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.4367 0.0000 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.6038 -312.0295 -274.9215 -0.0000 24.8627 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2425.48266168 Eh
Zero-point correction 0.555322 Eh
Thermal correction to Energy 0.593261 Eh
Thermal correction to Enthalpy 0.594205 Eh
Thermal correction to Gibbs Free Energy 0.479429 Eh
Sum of electronic and zero-point Energies -2424.927339 Eh
Sum of electronic and thermal Energies -2424.889400 Eh
Sum of electronic and thermal Enthalpies -2424.888456 Eh
Sum of electronic and thermal Free Energies -2425.003233 Eh

Spin

S^2

S**2 before annihilation = 0.7636

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.4366 0.0000 3.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.6035 -312.0293 -274.9215 -0.0000 24.8627 -0.0000

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